2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C18H27N3OS — CID 92875430

IUPAC2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCC[C@@H]1CN(CC(=O)NCCN2CCCC2)c2ccccc2S1
InChIInChI=1S/C18H27N3OS/c1-2-15-13-21(16-7-3-4-8-17(16)23-15)14-18(22)19-9-12-20-10-5-6-11-20/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyDFCLINULIJGWKX-OAHLLOKOSA-N
MW333.50 g/mol
LogP2.59
Rot. Bonds6

About 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 92875430) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID92875430
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCC[C@@H]1CN(CC(=O)NCCN2CCCC2)c2ccccc2S1
InChIInChI=1S/C18H27N3OS/c1-2-15-13-21(16-7-3-4-8-17(16)23-15)14-18(22)19-9-12-20-10-5-6-11-20/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyDFCLINULIJGWKX-OAHLLOKOSA-N
XLogP2.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 92875430) is 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is CC[C@@H]1CN(CC(=O)NCCN2CCCC2)c2ccccc2S1.
What is the InChIKey of 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is DFCLINULIJGWKX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-2-15-13-21(16-7-3-4-8-17(16)23-15)14-18(22)19-9-12-20-10-5-6-11-20/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,19,22)/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 333.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 92875430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).